5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

C18H19F3N4O2 — CID 154825848

IUPAC5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(OC4CCNCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)16-14(8-23-24-17(16)26)25-9-11-2-1-3-15(13(11)10-25)27-12-4-6-22-7-5-12/h1-3,8,12,16,22H,4-7,9-10H2
InChIKeyVSKNOFRQGGUXKP-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.15
Rot. Bonds3

About 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one

5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (PubChem CID 154825848) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.

Molecular Properties

Compound Name5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
PubChem CID154825848
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one
SMILESO=C1N=NC=C(N2Cc3cccc(OC4CCNCC4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H19F3N4O2/c19-18(20,21)16-14(8-23-24-17(16)26)25-9-11-2-1-3-15(13(11)10-25)27-12-4-6-22-7-5-12/h1-3,8,12,16,22H,4-7,9-10H2
InChIKeyVSKNOFRQGGUXKP-UHFFFAOYSA-N
XLogP3.15
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The IUPAC name of 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one (CID 154825848) is 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one.
What is the SMILES notation for 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The canonical SMILES for 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is O=C1N=NC=C(N2Cc3cccc(OC4CCNCC4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
The InChIKey is VSKNOFRQGGUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c19-18(20,21)16-14(8-23-24-17(16)26)25-9-11-2-1-3-15(13(11)10-25)27-12-4-6-22-7-5-12/h1-3,8,12,16,22H,4-7,9-10H2.
What are the key properties of 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one?
5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one has a molecular weight of 380.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-piperidin-4-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)-4H-pyridazin-3-one is sourced from PubChem (CID 154825848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).